1-(benzenesulfonyl)-2,3-dimethyl-4,5-dihydroimidazol-3-ium iodide

C11H15IN2O2S — CID 11810663

IUPAC1-(benzenesulfonyl)-2,3-dimethyl-4,5-dihydroimidazol-3-ium iodide
SMILESCC1=[N+](C)CCN1S(=O)(=O)c1ccccc1.[I-]
InChIInChI=1S/C11H15N2O2S.HI/c1-10-12(2)8-9-13(10)16(14,15)11-6-4-3-5-7-11;/h3-7H,8-9H2,1-2H3;1H/q+1;/p-1
InChIKeyWGEAVUOHUBIRFT-UHFFFAOYSA-M
MW366.22 g/mol
LogP-2.24
Rot. Bonds2

About 1-(benzenesulfonyl)-2,3-dimethyl-4,5-dihydroimidazol-3-ium iodide

1-(benzenesulfonyl)-2,3-dimethyl-4,5-dihydroimidazol-3-ium iodide (PubChem CID 11810663) has the molecular formula C11H15IN2O2S and a molecular weight of 366.22 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2,3-dimethyl-4,5-dihydroimidazol-3-ium iodide.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2,3-dimethyl-4,5-dihydroimidazol-3-ium iodide
PubChem CID11810663
Molecular FormulaC11H15IN2O2S
Molecular Weight366.22 g/mol
Exact Mass365.99
IUPAC Name1-(benzenesulfonyl)-2,3-dimethyl-4,5-dihydroimidazol-3-ium iodide
SMILESCC1=[N+](C)CCN1S(=O)(=O)c1ccccc1.[I-]
InChIInChI=1S/C11H15N2O2S.HI/c1-10-12(2)8-9-13(10)16(14,15)11-6-4-3-5-7-11;/h3-7H,8-9H2,1-2H3;1H/q+1;/p-1
InChIKeyWGEAVUOHUBIRFT-UHFFFAOYSA-M
XLogP-2.24
TPSA40.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.22
LogP ≤ 5-2.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2,3-dimethyl-4,5-dihydroimidazol-3-ium iodide?
The IUPAC name of 1-(benzenesulfonyl)-2,3-dimethyl-4,5-dihydroimidazol-3-ium iodide (CID 11810663) is 1-(benzenesulfonyl)-2,3-dimethyl-4,5-dihydroimidazol-3-ium iodide.
What is the SMILES notation for 1-(benzenesulfonyl)-2,3-dimethyl-4,5-dihydroimidazol-3-ium iodide?
The canonical SMILES for 1-(benzenesulfonyl)-2,3-dimethyl-4,5-dihydroimidazol-3-ium iodide is CC1=[N+](C)CCN1S(=O)(=O)c1ccccc1.[I-].
What is the InChIKey of 1-(benzenesulfonyl)-2,3-dimethyl-4,5-dihydroimidazol-3-ium iodide?
The InChIKey is WGEAVUOHUBIRFT-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H15N2O2S.HI/c1-10-12(2)8-9-13(10)16(14,15)11-6-4-3-5-7-11;/h3-7H,8-9H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(benzenesulfonyl)-2,3-dimethyl-4,5-dihydroimidazol-3-ium iodide?
1-(benzenesulfonyl)-2,3-dimethyl-4,5-dihydroimidazol-3-ium iodide has a molecular weight of 366.22 g/mol, XLogP of -2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2,3-dimethyl-4,5-dihydroimidazol-3-ium iodide is sourced from PubChem (CID 11810663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).